1-[2,6-di(propan-2-yl)phenyl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium

C28H34N3+ — CID 140847321

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium
SMILESCc1cc2c(cc1C)[n+](C)c(-c1cnccc1C)n2-c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C28H34N3/c1-17(2)22-10-9-11-23(18(3)4)27(22)31-26-15-21(7)20(6)14-25(26)30(8)28(31)24-16-29-13-12-19(24)5/h9-18H,1-8H3/q+1
InChIKeyRBRUCOWZIWJSRM-UHFFFAOYSA-N
MW412.60 g/mol
LogP6.69
Rot. Bonds4

About 1-[2,6-di(propan-2-yl)phenyl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium

1-[2,6-di(propan-2-yl)phenyl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium (PubChem CID 140847321) has the molecular formula C28H34N3+ and a molecular weight of 412.60 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium
PubChem CID140847321
Molecular FormulaC28H34N3+
Molecular Weight412.60 g/mol
Exact Mass412.27
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium
SMILESCc1cc2c(cc1C)[n+](C)c(-c1cnccc1C)n2-c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C28H34N3/c1-17(2)22-10-9-11-23(18(3)4)27(22)31-26-15-21(7)20(6)14-25(26)30(8)28(31)24-16-29-13-12-19(24)5/h9-18H,1-8H3/q+1
InChIKeyRBRUCOWZIWJSRM-UHFFFAOYSA-N
XLogP6.69
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.60
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium
CID 140847284
8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5,5,7-trimethylindeno[1,2-c]pyridine
CID 123143746
12-[2,6-di(propan-2-yl)phenyl]-5,14-dimethyl-13-(2-methylphenyl)-6,12-diaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15),13-heptaene
CID 158505388
1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluoro-2-methylphenyl)-3-methylbenzimidazol-3-ium
CID 169026337
2-(5-tert-butyl-2-methylphenyl)-3-[2,6-di(propan-2-yl)phenyl]-1-methyl-5-phenylbenzimidazol-1-ium
CID 158993057
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tris(2-deuteriopropan-2-yl)phenyl]benzimidazol-1-ium
CID 158504718
1-methyl-2-(3-methyl-4-pyridinyl)-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium
CID 140847194
7-[3-methyl-2-(2-methylphenyl)benzimidazol-3-ium-1-yl]-6,8-di(propan-2-yl)-[1]benzofuro[2,3-c]pyridine
CID 158080256
1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 158086759
6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 153464347
1-[2,6-di(propan-2-yl)phenyl]-2-(4-isocyano-1-methylnaphthalen-2-yl)-3-methylbenzimidazol-3-ium
CID 169300916
(6E)-6-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-6,7-dimethylimidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[c]pyridine-5,7-dione
CID 176597155

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium (CID 140847321) is 1-[2,6-di(propan-2-yl)phenyl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium is Cc1cc2c(cc1C)[n+](C)c(-c1cnccc1C)n2-c1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium?
The InChIKey is RBRUCOWZIWJSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N3/c1-17(2)22-10-9-11-23(18(3)4)27(22)31-26-15-21(7)20(6)14-25(26)30(8)28(31)24-16-29-13-12-19(24)5/h9-18H,1-8H3/q+1.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium?
1-[2,6-di(propan-2-yl)phenyl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium has a molecular weight of 412.60 g/mol, XLogP of 6.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium is sourced from PubChem (CID 140847321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).